2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C25H40O12 — CID 21303456

IUPAC2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCCOCCCOCCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C25H40O12/c26-20(27)14-24(32)12-18(36-22(30)16-24)6-1-3-8-34-10-5-11-35-9-4-2-7-19-13-25(33,15-21(28)29)17-23(31)37-19/h18-19,32-33H,1-17H2,(H,26,27)(H,28,29)
InChIKeyPMZPFLDGICYUIP-UHFFFAOYSA-N
MW532.58 g/mol
LogP1.57
Rot. Bonds18

About 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 21303456) has the molecular formula C25H40O12 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID21303456
Molecular FormulaC25H40O12
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCCOCCCOCCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C25H40O12/c26-20(27)14-24(32)12-18(36-22(30)16-24)6-1-3-8-34-10-5-11-35-9-4-2-7-19-13-25(33,15-21(28)29)17-23(31)37-19/h18-19,32-33H,1-17H2,(H,26,27)(H,28,29)
InChIKeyPMZPFLDGICYUIP-UHFFFAOYSA-N
XLogP1.57
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 21303456) is 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCCCOCCCOCCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is PMZPFLDGICYUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O12/c26-20(27)14-24(32)12-18(36-22(30)16-24)6-1-3-8-34-10-5-11-35-9-4-2-7-19-13-25(33,15-21(28)29)17-23(31)37-19/h18-19,32-33H,1-17H2,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 532.58 g/mol, XLogP of 1.57, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[4-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]butoxy]propoxy]butyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 21303456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).